Thermodynamic properties of xanthone: Heat capacities,phase-transition properties,and thermodynamic-consistency analyses using computational results |
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| Institution: | 1. Clinical Neurophysiology, MIRA Institute for Biomedical Technology and Technical Medicine, University of Twente, Enschede, The Netherlands;2. Department of Neurology, Rijnstate Hospital, Arnhem, The Netherlands;1. Clinical Neurophysiology, MIRA Institute for Biomedical Technology and Technical Medicine, University of Twente, Enschede, The Netherlands;2. Department of Clinical Neurophysiology, Medisch Spectrum Twente, The Netherlands;1. Key Laboratory for Forest Resources Conservation and Utilization in the Southwest Mountains of China, Ministry of Education, Southwest Forestry University, Kunming 650224, PR China;2. Key Laboratory of State Forestry and Grassland Administration on Highly-Efficient Utilization of Forestry Biomass Resources in Southwest China, Southwest Forestry University, Kunming 650224, PR China;3. School of Chemical Science and Technology, Yunnan University, Kunming 650091, PR China;1. Univ. of La Serena, Fac. of Engineering, Dept. of Mech. Eng., Casilla 554, La Serena, Chile;2. Centro de Información Tecnológica, Monseñor Subercaseaux 667, La Serena, Chile;3. Univ. de Concepción, Fac. de Ciencias Físicas y Matemáticas, Casilla 160-C, Concepción, Chile |
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| Abstract: | Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number 90-47-1]) are reported for the temperature range 5 < T/K < 524. Statistical calculations were performed and thermodynamic properties for the ideal gas were derived based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d,p) level of theory. These results are combined with sublimation pressures from the literature to allow critical evaluation of inconsistent enthalpies of sublimation for xanthone, also reported in the literature. Literature values for the enthalpy of combustion of xanthone are re-assessed, a revision is recommended for one result, and a new value for the enthalpy of formation of the ideal gas is derived. Comparisons with thermophysical properties reported in the literature are made for all other reported and derived properties, where possible. |
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| Keywords: | Xanthone Computational chemistry Enthalpy of combustion Enthalpy of formation Enthalpy of fusion Enthalpy of sublimation Heat capacity Ideal-gas properties Phase-transition Triple point temperature |
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